1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)thiourea

C11H13N5O6S2 — CID 5200073

IUPAC1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)thiourea
SMILESO=[N+]([O-])c1ccc(NNC(=S)NC2CCS(=O)(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N5O6S2/c17-15(18)8-1-2-9(10(5-8)16(19)20)13-14-11(23)12-7-3-4-24(21,22)6-7/h1-2,5,7,13H,3-4,6H2,(H2,12,14,23)
InChIKeyYBZRMAVIKDLOMJ-UHFFFAOYSA-N
MW375.39 g/mol
LogP0.48
Rot. Bonds5

About 1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)thiourea

1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)thiourea (PubChem CID 5200073) has the molecular formula C11H13N5O6S2 and a molecular weight of 375.39 g/mol. Its IUPAC name is 1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)thiourea.

Molecular Properties

Compound Name1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)thiourea
PubChem CID5200073
Molecular FormulaC11H13N5O6S2
Molecular Weight375.39 g/mol
Exact Mass375.03
IUPAC Name1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)thiourea
SMILESO=[N+]([O-])c1ccc(NNC(=S)NC2CCS(=O)(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N5O6S2/c17-15(18)8-1-2-9(10(5-8)16(19)20)13-14-11(23)12-7-3-4-24(21,22)6-7/h1-2,5,7,13H,3-4,6H2,(H2,12,14,23)
InChIKeyYBZRMAVIKDLOMJ-UHFFFAOYSA-N
XLogP0.48
TPSA156.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

({[(2,4-Dinitrophenyl)amino]thio}carbonothioyl)(1,1-dioxidotetrahydro-3-thienyl)methylamine
CID 2834433
4-[2-(2,4-Dinitrophenyl)hydrazino]-6-methyltetrahydro-2(1H)-pyrimidinethione
CID 3133642
3-({[2-(2,4-Dinitrophenyl)hydrazino]thioxomethyl}amino)-3-methylthiolane-1,1-d ione
CID 3449295
1-(2,4-Dinitrophenyl)-3-(1,1-dioxothiolan-3-yl)thiourea
CID 3770511
1-(2,4-Dinitroanilino)-3-(1,1-dioxothiolan-3-yl)urea
CID 3844437
1-(2,4-Dinitroanilino)-3-(1,1-dioxo-2,5-dihydrothiophen-3-yl)thiourea
CID 4585450
1-(3-Methylsulfanylpropyl)-3-(2-nitroanilino)thiourea
CID 7942638
1-(2,4-Dinitroanilino)-3-prop-2-enylthiourea
CID 8657103
1-Butyl-3-(2,4-dinitroanilino)thiourea
CID 8657113
1-(2,4-Dinitroanilino)-3-ethylthiourea
CID 8657116
1-Cyclohexyl-3-(2,4-dinitroanilino)thiourea
CID 8657125
1-(2,4-Dinitroanilino)-3-propan-2-ylthiourea
CID 8657128

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)thiourea?
The IUPAC name of 1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)thiourea (CID 5200073) is 1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)thiourea.
What is the SMILES notation for 1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)thiourea?
The canonical SMILES for 1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)thiourea is O=[N+]([O-])c1ccc(NNC(=S)NC2CCS(=O)(=O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)thiourea?
The InChIKey is YBZRMAVIKDLOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O6S2/c17-15(18)8-1-2-9(10(5-8)16(19)20)13-14-11(23)12-7-3-4-24(21,22)6-7/h1-2,5,7,13H,3-4,6H2,(H2,12,14,23).
What are the key properties of 1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)thiourea?
1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)thiourea has a molecular weight of 375.39 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)thiourea is sourced from PubChem (CID 5200073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).